Chemistry::QC::GaussianBasis::AtomicInterface Interface Reference

The atomic interface provides shell data for an atomic gaussian basis set. More...

List of all members.

Public Member Functions
string	get_name ()
	Get the canonical basis set name.
int	get_n_basis ()
	Get the number of basis functions.
int	get_n_shell ()
	Get the number of shells.
int	get_max_angular_momentum ()
	Get the max angular momentum for any shell on the atom.
AngularType	get_angular_type ()
	Get the angular type for the atom.
ShellInterface	get_shell (in int shellnum)
	Get a gaussian shell.
void	print_atomic ()
	Print the atomic basis data.

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Detailed Description

The atomic interface provides shell data for an atomic gaussian basis set.

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Member Function Documentation

AngularType Chemistry::QC::GaussianBasis::AtomicInterface::get_angular_type (   )

Get the angular type for the atom. Returns: enum AngularType

int Chemistry::QC::GaussianBasis::AtomicInterface::get_max_angular_momentum (   )

Get the max angular momentum for any shell on the atom. Returns: max angular momentum

int Chemistry::QC::GaussianBasis::AtomicInterface::get_n_basis (   )

Get the number of basis functions. Returns: number of functions

int Chemistry::QC::GaussianBasis::AtomicInterface::get_n_shell (   )

Get the number of shells. Returns: number of shells

string Chemistry::QC::GaussianBasis::AtomicInterface::get_name (   )

Get the canonical basis set name. Returns: canonical name

ShellInterface Chemistry::QC::GaussianBasis::AtomicInterface::get_shell (  in int  shellnum  )

Get a gaussian shell. Parameters: shellnum  shell number Returns: Shell

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The documentation for this interface was generated from the following file:

• chem-interface.java

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